Butyl Benzoate
PubChem CID: 8698
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| Compound Synonyms | BUTYL BENZOATE, 136-60-7, n-Butyl benzoate, Benzoic acid, butyl ester, Anthrapole AZ, Benzoic Acid Butyl Ester, Dai Cari XBN, Benzoic acid n-butyl ester, Butylester kyseliny benzoove, NSC 8474, HSDB 2089, UNII-1TGZ0D0O8I, Butyl ester of benzoic acid, Butylester kyseliny benzoove [Czech], EINECS 205-252-7, 1TGZ0D0O8I, Hipochem B-3-M, Marvanol Carrier BB, BRN 1867073, DTXSID8040694, AI3-00521, NSC-8474, BUTYL BENZOATE [HSDB], N-BUTYL BENZOATE [MI], DTXCID6020694, CHEBI:156070, 4-09-00-00290 (Beilstein Handbook Reference), MFCD00009439, nButyl benzoate, n_butyl benzoate, 4-butyl benzoate, Benzoic acid n-butyl ester, Butyl benzoate, Chemcryl C 101N, IP Carrier N 20, NSC 8474, n-Butyl benzoate, Butyl benzoate, 99%, benzoic acid-butyl ester, Benzoic acid nbutyl ester, benzoic acid n_butyl ester, Butyl benzoate, >=98%, WLN: 4OVR, SCHEMBL97514, BUTYL BENZOATE [INCI], CHEMBL1868953, NSC8474, Butyl benzoate, analytical standard, AAA13660, Tox21_300510, STL453779, AKOS009028883, NCGC00163973-01, NCGC00163973-02, NCGC00254500-01, CAS-136-60-7, LS-13962, B0066, NS00012027, EN300-19222, F71163, Q818506, F8880-4634, Z104473208, 205-252-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | CCCCOC=O)cccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Butyl benzoate, also known as butyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Butyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl benzoate is a mild, amber, and balsamic tasting compound found in papaya, which makes butyl benzoate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XSIFPSYPOVKYCO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | liquid |
| Synonyms | 1,1-Dimethylethyl benzoate, Anthrapole az, Benzoic acid n-butyl ester, Benzoic acid, butyl ester, Butyl benzoate, Butyl ester of benzoic acid, Butylester kyseliny benzoove, Dai cari XBN, Hipochem B-3-M, Marvanol carrier BB, N-butyl benzoate, Tert-butyl benzoate, butyl benzoate, n-butyl benzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Butyl Benzoate |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 |
| Smiles | CCCCOC(=O)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Diospyros Discolor (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698063 - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 4. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698620 - 5. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1763 - 6. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 7. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794025 - 8. Outgoing r'ship
FOUND_INto/from Premna Serratifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700905 - 9. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127 - 10. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1364